Due to the exponential growth of scientific publications on the Web, there is a pressing need to tag each paper with fine-grained topics so that researchers can track their interested fields of study rather than drowning in the whole literature. Scientific literature tagging is beyond a pure multi-label text classification task because papers on the Web are prevalently accompanied by metadata information such as venues, authors, and references, which may serve as additional signals to infer relevant tags. Although there have been studies making use of metadata in academic paper classification, their focus is often restricted to one or two scientific fields (e.g., computer science and biomedicine) and to one specific model. In this work, we systematically study the effect of metadata on scientific literature tagging across 19 fields. We select three representative multi-label classifiers (i.e., a bag-of-words model, a sequence-based model, and a pre-trained language model) and explore their performance change in scientific literature tagging when metadata are fed to the classifiers as additional features. We observe some ubiquitous patterns of metadata's effects across all fields (e.g., venues are consistently beneficial to paper tagging in almost all cases), as well as some unique patterns in fields other than computer science and biomedicine, which are not explored in previous studies.
Graph Neural Networks (GNNs) have shown remarkable success in graph representation learning. Unfortunately, current weight assignment schemes in standard GNNs, such as the calculation based on node degrees or pair-wise representations, can hardly be effective in processing the networks with heterophily, in which the connected nodes usually possess different labels or features. Existing heterophilic GNNs tend to ignore the modeling of heterophily of each edge, which is also a vital part in tackling the heterophily problem. In this paper, we firstly propose a heterophily-aware attention scheme and reveal the benefits of modeling the edge heterophily, i.e., if a GNN assigns different weights to edges according to different heterophilic types, it can learn effective local attention patterns, which enable nodes to acquire appropriate information from distinct neighbors. Then, we propose a novel Heterophily-Aware Graph Attention Network (HA-GAT) by fully exploring and utilizing the local distribution as the underlying heterophily, to handle the networks with different homophily ratios. To demonstrate the effectiveness of the proposed HA-GAT, we analyze the proposed heterophily-aware attention scheme and local distribution exploration, by seeking for an interpretation from their mechanism. Extensive results demonstrate that our HA-GAT achieves state-of-the-art performances on eight datasets with different homophily ratios in both the supervised and semi-supervised node classification tasks.
Process design is a creative task that is currently performed manually by engineers. Artificial intelligence provides new potential to facilitate process design. Specifically, reinforcement learning (RL) has shown some success in automating process design by integrating data-driven models that learn to build process flowsheets with process simulation in an iterative design process. However, one major challenge in the learning process is that the RL agent demands numerous process simulations in rigorous process simulators, thereby requiring long simulation times and expensive computational power. Therefore, typically short-cut simulation methods are employed to accelerate the learning process. Short-cut methods can, however, lead to inaccurate results. We thus propose to utilize transfer learning for process design with RL in combination with rigorous simulation methods. Transfer learning is an established approach from machine learning that stores knowledge gained while solving one problem and reuses this information on a different target domain. We integrate transfer learning in our RL framework for process design and apply it to an illustrative case study comprising equilibrium reactions, azeotropic separation, and recycles, our method can design economically feasible flowsheets with stable interaction with DWSIM. Our results show that transfer learning enables RL to economically design feasible flowsheets with DWSIM, resulting in a flowsheet with an 8% higher revenue. And the learning time can be reduced by a factor of 2.
Flooding is one of the most destructive and costly natural disasters, and climate changes would further increase risks globally. This work presents a novel multimodal machine learning approach for multi-year global flood risk prediction, combining geographical information and historical natural disaster dataset. Our multimodal framework employs state-of-the-art processing techniques to extract embeddings from each data modality, including text-based geographical data and tabular-based time-series data. Experiments demonstrate that a multimodal approach, that is combining text and statistical data, outperforms a single-modality approach. Our most advanced architecture, employing embeddings extracted using transfer learning upon DistilBert model, achieves 75\%-77\% ROCAUC score in predicting the next 1-5 year flooding event in historically flooded locations. This work demonstrates the potentials of using machine learning for long-term planning in natural disaster management.
Simplicity bias is the concerning tendency of deep networks to over-depend on simple, weakly predictive features, to the exclusion of stronger, more complex features. This causes biased, incorrect model predictions in many real-world applications, exacerbated by incomplete training data containing spurious feature-label correlations. We propose a direct, interventional method for addressing simplicity bias in DNNs, which we call the feature sieve. We aim to automatically identify and suppress easily-computable spurious features in lower layers of the network, thereby allowing the higher network levels to extract and utilize richer, more meaningful representations. We provide concrete evidence of this differential suppression & enhancement of relevant features on both controlled datasets and real-world images, and report substantial gains on many real-world debiasing benchmarks (11.4% relative gain on Imagenet-A; 3.2% on BAR, etc). Crucially, we outperform many baselines that incorporate knowledge about known spurious or biased attributes, despite our method not using any such information. We believe that our feature sieve work opens up exciting new research directions in automated adversarial feature extraction & representation learning for deep networks.
In this work we explore how language models can be employed to analyze language and discriminate between mentally impaired and healthy subjects through the perplexity metric. Perplexity was originally conceived as an information-theoretic measure to assess how much a given language model is suited to predict a text sequence or, equivalently, how much a word sequence fits into a specific language model. We carried out an extensive experimentation with the publicly available data, and employed language models as diverse as N-grams, from 2-grams to 5-grams, and GPT-2, a transformer-based language model. We investigated whether perplexity scores may be used to discriminate between the transcripts of healthy subjects and subjects suffering from Alzheimer Disease (AD). Our best performing models achieved full accuracy and F-score (1.00 in both precision/specificity and recall/sensitivity) in categorizing subjects from both the AD class and control subjects. These results suggest that perplexity can be a valuable analytical metrics with potential application to supporting early diagnosis of symptoms of mental disorders.
Mutual localization plays a crucial role in multi-robot systems. In this work, we propose a novel system to estimate the 3D relative pose targeting real-world applications. We design and implement a compact hardware module using active infrared (IR) LEDs, an IR fish-eye camera, an ultra-wideband (UWB) module and an inertial measurement unit (IMU). By leveraging IR light communication, the system solves data association between visual detection and UWB ranging. Ranging measurements from the UWB and directional information from the camera offer relative 3D position estimation. Combining the mutual relative position with neighbors and the gravity constraints provided by IMUs, we can estimate the 3D relative pose from every single frame of sensor fusion. In addition, we design an estimator based on the error-state Kalman filter (ESKF) to enhance system accuracy and robustness. When multiple neighbors are available, a Pose Graph Optimization (PGO) algorithm is applied to further improve system accuracy. We conduct experiments in various environments, and the results show that our system outperforms state-of-the-art accuracy and robustness, especially in challenging environments.
Modern deep learning requires large volumes of data, which could contain sensitive or private information which cannot be leaked. Recent work has shown for homogeneous neural networks a large portion of this training data could be reconstructed with only access to the trained network parameters. While the attack was shown to work empirically, there exists little formal understanding of its effectiveness regime, and ways to defend against it. In this work, we first build a stronger version of the dataset reconstruction attack and show how it can provably recover its entire training set in the infinite width regime. We then empirically study the characteristics of this attack on two-layer networks and reveal that its success heavily depends on deviations from the frozen infinite-width Neural Tangent Kernel limit. More importantly, we formally show for the first time that dataset reconstruction attacks are a variation of dataset distillation. This key theoretical result on the unification of dataset reconstruction and distillation not only sheds more light on the characteristics of the attack but enables us to design defense mechanisms against them via distillation algorithms.
Molecular dynamic simulations are important in computational physics, chemistry, material, and biology. Machine learning-based methods have shown strong abilities in predicting molecular energy and properties and are much faster than DFT calculations. Molecular energy is at least related to atoms, bonds, bond angles, torsion angles, and nonbonding atom pairs. Previous Transformer models only use atoms as inputs which lack explicit modeling of the aforementioned factors. To alleviate this limitation, we propose Moleformer, a novel Transformer architecture that takes nodes (atoms) and edges (bonds and nonbonding atom pairs) as inputs and models the interactions among them using rotational and translational invariant geometry-aware spatial encoding. Proposed spatial encoding calculates relative position information including distances and angles among nodes and edges. We benchmark Moleformer on OC20 and QM9 datasets, and our model achieves state-of-the-art on the initial state to relaxed energy prediction of OC20 and is very competitive in QM9 on predicting quantum chemical properties compared to other Transformer and Graph Neural Network (GNN) methods which proves the effectiveness of the proposed geometry-aware spatial encoding in Moleformer.
LiDAR-based 3D object detection and panoptic segmentation are two crucial tasks in the perception systems of autonomous vehicles and robots. In this paper, we propose All-in-One Perception Network (AOP-Net), a LiDAR-based multi-task framework that combines 3D object detection and panoptic segmentation. In this method, a dual-task 3D backbone is developed to extract both panoptic- and detection-level features from the input LiDAR point cloud. Also, a new 2D backbone that intertwines Multi-Layer Perceptron (MLP) and convolution layers is designed to further improve the detection task performance. Finally, a novel module is proposed to guide the detection head by recovering useful features discarded during down-sampling operations in the 3D backbone. This module leverages estimated instance segmentation masks to recover detailed information from each candidate object. The AOP-Net achieves state-of-the-art performance for published works on the nuScenes benchmark for both 3D object detection and panoptic segmentation tasks. Also, experiments show that our method easily adapts to and significantly improves the performance of any BEV-based 3D object detection method.